1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate

C25H30F3N3O3 — CID 144901685

IUPAC1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate
SMILESCC1(C)CCCCC1.COC(=O)c1cc2[nH]c(Nc3ccc(C(F)(F)F)cc3)nc2cc1OC
InChIInChI=1S/C17H14F3N3O3.C8H16/c1-25-14-8-13-12(7-11(14)15(24)26-2)22-16(23-13)21-10-5-3-9(4-6-10)17(18,19)20;1-8(2)6-4-3-5-7-8/h3-8H,1-2H3,(H2,21,22,23);3-7H2,1-2H3
InChIKeyNSXZYYBLLKSQTK-UHFFFAOYSA-N
MW477.53 g/mol
LogP7.10
Rot. Bonds4

About 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate

1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate (PubChem CID 144901685) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate
PubChem CID144901685
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate
SMILESCC1(C)CCCCC1.COC(=O)c1cc2[nH]c(Nc3ccc(C(F)(F)F)cc3)nc2cc1OC
InChIInChI=1S/C17H14F3N3O3.C8H16/c1-25-14-8-13-12(7-11(14)15(24)26-2)22-16(23-13)21-10-5-3-9(4-6-10)17(18,19)20;1-8(2)6-4-3-5-7-8/h3-8H,1-2H3,(H2,21,22,23);3-7H2,1-2H3
InChIKeyNSXZYYBLLKSQTK-UHFFFAOYSA-N
XLogP7.10
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dimethylcyclohexane;methyl 2-[6-fluoro-2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]acetate
CID 144901854
1,1-dimethylcyclohexane;6-(methylaminosulfanyl)-N-[4-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-amine
CID 144901556
1,1-dimethylcyclohexane;3-[6-methyl-2-(4-propan-2-ylanilino)-1H-benzimidazol-5-yl]propanoic acid
CID 144901844
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
4-[[6-(2-carboxyethyl)-5-methoxy-1H-benzimidazol-2-yl]amino]benzoic acid
CID 139419465
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
methylcyclohexane;methyl 6-(methoxymethyl)-2-(4-propan-2-yloxyanilino)-1H-benzimidazole-5-carboxylate
CID 144901672
methyl 3-[6-methoxy-2-(4-propan-2-ylanilino)-3H-benzimidazol-5-yl]propanoate
CID 139419612
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446953
piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431
2-[(3,5-dichloro-3,4-dihydropyridin-4-yl)amino]-6-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]-3H-benzimidazole-5-carboxamide
CID 90729992

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate (CID 144901685) is 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate is CC1(C)CCCCC1.COC(=O)c1cc2[nH]c(Nc3ccc(C(F)(F)F)cc3)nc2cc1OC.
What is the InChIKey of 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate?
The InChIKey is NSXZYYBLLKSQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3.C8H16/c1-25-14-8-13-12(7-11(14)15(24)26-2)22-16(23-13)21-10-5-3-9(4-6-10)17(18,19)20;1-8(2)6-4-3-5-7-8/h3-8H,1-2H3,(H2,21,22,23);3-7H2,1-2H3.
What are the key properties of 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate?
1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate has a molecular weight of 477.53 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclohexane;methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 144901685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).